MMsINC Database Search


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MMsINC code: MMs00089401

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

O=C1N(c2cc(ccc2N1C)C(=O)[O-])C

InChI:

InChI=1/C10H10N2O3/c1-11-7-4-3-6(9(13)14)5-8(7)12(2)10(11)15/h3-5H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0446 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -1.62442	SlogP: 0.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0241323	Sterimol/B1: 2.37991	Sterimol/B2: 2.38039	Sterimol/B3: 2.53033
Sterimol/B4: 6.6485	Sterimol/L: 11.5979

Surface and Volume Properties
Accessible surface: 387.594	Positive charged surface: 242.471	Negative charged surface: 145.123	Volume: 185.25
Hydrophobic surface: 252.265	Hydrophilic surface: 135.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00089400
ASINEX-ZINC00193974